N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine

C27H35N5O — CID 66903294

IUPACN-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCN(CCNc1nccc(N2CCCCCC2)n1)Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C27H35N5O/c1-31(21-24-13-7-8-14-25(24)33-22-23-11-5-4-6-12-23)20-17-29-27-28-16-15-26(30-27)32-18-9-2-3-10-19-32/h4-8,11-16H,2-3,9-10,17-22H2,1H3,(H,28,29,30)
InChIKeyZZFAODDXYNFGRC-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.98
Rot. Bonds10

About N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine

N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine (PubChem CID 66903294) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
PubChem CID66903294
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
SMILESCN(CCNc1nccc(N2CCCCCC2)n1)Cc1ccccc1OCc1ccccc1
InChIInChI=1S/C27H35N5O/c1-31(21-24-13-7-8-14-25(24)33-22-23-11-5-4-6-12-23)20-17-29-27-28-16-15-26(30-27)32-18-9-2-3-10-19-32/h4-8,11-16H,2-3,9-10,17-22H2,1H3,(H,28,29,30)
InChIKeyZZFAODDXYNFGRC-UHFFFAOYSA-N
XLogP4.98
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine (CID 66903294) is N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine is CN(CCNc1nccc(N2CCCCCC2)n1)Cc1ccccc1OCc1ccccc1.
What is the InChIKey of N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
The InChIKey is ZZFAODDXYNFGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-31(21-24-13-7-8-14-25(24)33-22-23-11-5-4-6-12-23)20-17-29-27-28-16-15-26(30-27)32-18-9-2-3-10-19-32/h4-8,11-16H,2-3,9-10,17-22H2,1H3,(H,28,29,30).
What are the key properties of N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine?
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine has a molecular weight of 445.61 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 66903294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).